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Summary Geometry Related PDB entries

91L

Summary

Name:	1-amino-4-hydroxy-9,10-dioxo-9,10-dihydroanthracene-2-carboxylic acid
Formula:	C15 H9 N O5
Formal charge:	0
Formula weight:	283.236 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	1-amino-4-hydroxy-9,10-dioxo-9,10-dihydroanthracene-2-carboxylic acid
OpenEye OEToolkits	2.0.6	1-azanyl-4-oxidanyl-9,10-bis(oxidanylidene)anthracene-2-carboxylic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1(cc(c3c(c1N)C(c2c(cccc2)C3=O)=O)O)C(O)=O
InChI	InChI	1.03	InChI=1S/C15H9NO5/c16-12-8(15(20)21)5-9(17)10-11(12)14(19)7-4-2-1-3-6(7)13(10)18/h1-5,17H,16H2,(H,20,21)
InChIKey	InChI	1.03	MQFPVUCMBCTZAD-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Nc1c(cc(O)c2C(=O)c3ccccc3C(=O)c12)C(O)=O
SMILES	CACTVS	3.385	Nc1c(cc(O)c2C(=O)c3ccccc3C(=O)c12)C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	c1ccc2c(c1)C(=O)c3c(cc(c(c3C2=O)N)C(=O)O)O
SMILES	OpenEye OEToolkits	2.0.6	c1ccc2c(c1)C(=O)c3c(cc(c(c3C2=O)N)C(=O)O)O

218500

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